ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

C23H33FN2O4 — CID 140858464

IUPACethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2F)N1C(=O)[C@H]1CCCCO1
InChIInChI=1S/C23H33FN2O4/c1-5-29-22(28)20-17(23(2,3)4)18(25)19(14-10-6-7-11-15(14)24)26(20)21(27)16-12-8-9-13-30-16/h6-7,10-11,16-20H,5,8-9,12-13,25H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyIHIDUUJUBXYMCW-DEPCRRQNSA-N
MW420.53 g/mol
LogP3.20
Rot. Bonds4

About ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 140858464) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID140858464
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Nameethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2F)N1C(=O)[C@H]1CCCCO1
InChIInChI=1S/C23H33FN2O4/c1-5-29-22(28)20-17(23(2,3)4)18(25)19(14-10-6-7-11-15(14)24)26(20)21(27)16-12-8-9-13-30-16/h6-7,10-11,16-20H,5,8-9,12-13,25H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyIHIDUUJUBXYMCW-DEPCRRQNSA-N
XLogP3.20
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxycyclohexyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 26407889
methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate
CID 42403616
1-(2-Aminoacetyl)-5-(2-fluorophenyl)-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 19709522
5-(2-Fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 19709534
2-(2-Fluorophenyl)-5-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 19709651
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]pyrrolidine-1,2-dicarboxylate
CID 57597561
ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176652
1-fluorobutyl (2R,4R,5S)-5-(1-acetamidoethyl)-1-benzyl-4-(methoxycarbonylamino)-5-pentylpyrrolidine-2-carboxylate
CID 69953099
1-fluorobutyl (2R,4R,5R)-5-[2-(1-acetamidoethyl)pentyl]-1-benzyl-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 69953158
1-fluorobutyl (2R,4R,5S)-4-acetamido-5-[2-(1-acetamidoethyl)pentyl]-1-benzylpyrrolidine-2-carboxylate
CID 69953260
1-fluorobutyl (2R,5R)-5-[2-(1-acetamidoethyl)pentyl]-1-benzyl-5-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 69953349
4-O-ethyl 2-O-(1-fluorobutyl) (2R,4R,5R)-5-(1-acetamidoethyl)-1-benzyl-5-pentylpyrrolidine-2,4-dicarboxylate
CID 69953816

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (CID 140858464) is ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](N)[C@H](c2ccccc2F)N1C(=O)[C@H]1CCCCO1.
What is the InChIKey of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is IHIDUUJUBXYMCW-DEPCRRQNSA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-5-29-22(28)20-17(23(2,3)4)18(25)19(14-10-6-7-11-15(14)24)26(20)21(27)16-12-8-9-13-30-16/h6-7,10-11,16-20H,5,8-9,12-13,25H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140858464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).